(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol

C24H38O3S — CID 102001193

IUPAC(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)C1CC[C@H]2C(S(=O)(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C24H38O3S/c1-18(10-8-16-23(2,3)25)20-14-15-21-22(13-9-17-24(20,21)4)28(26,27)19-11-6-5-7-12-19/h5-7,11-12,18,20-22,25H,8-10,13-17H2,1-4H3/t18-,20?,21+,22?,24-/m1/s1
InChIKeyBPAUXHZXCUJBOX-IRWCFWBRSA-N
MW406.63 g/mol
LogP5.62
Rot. Bonds7

About (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol (PubChem CID 102001193) has the molecular formula C24H38O3S and a molecular weight of 406.63 g/mol. Its IUPAC name is (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
PubChem CID102001193
Molecular FormulaC24H38O3S
Molecular Weight406.63 g/mol
Exact Mass406.25
IUPAC Name(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)C1CC[C@H]2C(S(=O)(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C24H38O3S/c1-18(10-8-16-23(2,3)25)20-14-15-21-22(13-9-17-24(20,21)4)28(26,27)19-11-6-5-7-12-19/h5-7,11-12,18,20-22,25H,8-10,13-17H2,1-4H3/t18-,20?,21+,22?,24-/m1/s1
InChIKeyBPAUXHZXCUJBOX-IRWCFWBRSA-N
XLogP5.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol with MolForge

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Related Compounds

[(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 101088606
(1R,3aR,4R,7aR)-4-(benzenesulfonyl)-7a-methyl-1-[(2R)-6-methyl-6-phenylmethoxyheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene
CID 10696612
3-[[(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]amino]phenol
CID 155527450
(6R)-6-[(1R,3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 175696060
(1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 159562349
(1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 177492789
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637
(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 70475423
[(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 10692501
(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169089578
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103282

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol (CID 102001193) is (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol is C[C@H](CCCC(C)(C)O)C1CC[C@H]2C(S(=O)(=O)c3ccccc3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol?
The InChIKey is BPAUXHZXCUJBOX-IRWCFWBRSA-N. The full InChI is InChI=1S/C24H38O3S/c1-18(10-8-16-23(2,3)25)20-14-15-21-22(13-9-17-24(20,21)4)28(26,27)19-11-6-5-7-12-19/h5-7,11-12,18,20-22,25H,8-10,13-17H2,1-4H3/t18-,20?,21+,22?,24-/m1/s1.
What are the key properties of (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol has a molecular weight of 406.63 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 102001193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).